ChemSpider 2D Image | (1S,3R,5Z,7E)-1-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl alpha-D-glucopyranosiduronic acid | C33H52O8

(1S,3R,5Z,7E)-1-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl α-D-glucopyranosiduronic acid

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID24823382

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,5Z,7E)-1-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl α-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl-α-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-D-glucopyranosiduronique de (1S,3R,5Z,7E)-1-hydroxy-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
α-D-Glucopyranosiduronic acid, (1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-(1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylenecyclohexyl [ACD/Index Name]
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-3-D-glucopyranoside
1-Hydroxyvitamin D3 3-D-glucopyranoside

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 735.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.4±6.0 kJ/mol
Flash Point: 228.0±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 156.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 22.44
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.88
Polar Surface Area: 137 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 476.0±5.0 cm3

Click to predict properties on the Chemicalize site


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